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| SMILES: | O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(=O)[O-])(C)C |
| InChI: | InChI=1/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/p-1/t8-,9+,10-,11+,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.1122 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.394 g/mol | logS: -3.21136 | SlogP: -0.7264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113537 | Sterimol/B1: 3.27651 | Sterimol/B2: 3.42158 | Sterimol/B3: 4.1935 | |||
| Sterimol/B4: 7.8801 | Sterimol/L: 15.2782 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.483 | Positive charged surface: 381.829 | Negative charged surface: 205.653 | Volume: 339.75 | |||
| Hydrophobic surface: 346.814 | Hydrophilic surface: 240.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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